****************** Program MP2 ******************* This program is designed to read in the transformed one- and two-electron integrals and the Fock orbital energies after which it will compute the second order Moller Plesset perturbation theory energy (MP2). ************************************************** mp2 -- memory usage in bytes: 250056 Ready to continue? y Input the number of orbitals in your system: 9 Please input the number of doubly occupied orbitals. 5 There is(are) 5 doubly occupied orbital(s). Would you like to have the: 1e- and 2e- MO integrals read from disk? y Please enter the name of the file from which to read ( the default will be: mo_integrals.dat ) The 1e- and 2e- MO integrals will be read from file: mo_integrals.dat Would you like to have the: Fock orbital energies read from disk? y Please enter the name of the file from which to read ( the default will be: orbital.evals ) The Fock orbital energies will be read from file: orbital.evals Pair correlation energies: 1 2 3 4 5 ------------- ------------- ------------- ------------- ------------- 1 -0.1637581E-03 2 -0.1085528E-03 -0.3656841E-02 3 -0.6528763E-04 -0.5310306E-02 -0.8661805E-02 4 -0.6505394E-04 -0.5266048E-02 -0.2869754E-02 -0.8184074E-02 5 -0.6518255E-04 -0.5265139E-02 -0.2725227E-02 -0.4412036E-02 -0.8294607E-02 MP2 energy = -5.5113673E-02 Ready to exit and clear the screen? y STOP qmic